2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-methylpropyl)acetamide

• ChemBase ID: 213184
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C19H21NO4/c1-10(2)8-20-18(21)6-15-12(4)14-5-13-11(3)9-23-16(13)7-17(14)24-19(15)22/h5,7,9-10H,6,8H2,1-4H3,(H,20,21)
• InChIKey: OHKJADAVOAGTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164269094
• PubChem CID: 4966773

CALCULATED PROPERTIES

• Acid pKa: 14.750692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.936213
• LogD (pH = 7.4): 2.936213
• Log P: 2.936213
• Molar Refractivity: 90.7995 cm^3
• Polarizability: 35.933163 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds